REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fpt_1_A DATA FIRST_RESID 8 DATA SEQUENCE DLGGcPFLVA ENKTGYPTIV AcKQDcNGTT ETAPNGTRcF SIGDEGLRRM DATA SEQUENCE TANLPYDcPL GQcSNGDcIP KETYEVcYRR NWRDKKNH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.296 176.300 -0.006 0.000 2.045 8 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 8 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 9 L N 1.035 122.253 121.223 -0.009 0.000 0.786 9 L HA 0.244 4.586 4.340 0.004 0.000 0.360 9 L C 0.799 177.664 176.870 -0.009 0.000 1.005 9 L CA 2.101 56.935 54.840 -0.011 0.000 1.217 9 L CB -1.031 41.022 42.059 -0.011 0.000 0.052 9 L HN 0.940 nan 8.230 nan 0.000 0.160 10 G N 0.200 108.993 108.800 -0.011 0.000 2.343 10 G HA2 0.752 4.714 3.960 0.004 0.000 0.289 10 G HA3 0.752 4.714 3.960 0.004 0.000 0.289 10 G C -0.120 174.769 174.900 -0.019 0.000 1.295 10 G CA 0.448 45.538 45.100 -0.018 0.000 0.869 10 G HN 2.413 nan 8.290 nan 0.000 0.522 11 G N -2.150 106.631 108.800 -0.031 0.000 2.819 11 G HA2 0.463 4.425 3.960 0.004 0.000 0.682 11 G HA3 0.463 4.425 3.960 0.004 0.000 0.682 11 G C 0.514 175.387 174.900 -0.044 0.000 1.481 11 G CA 0.774 45.850 45.100 -0.039 0.000 0.904 11 G HN 2.988 nan 8.290 nan 0.000 0.563 12 c N -0.604 117.957 118.600 -0.065 0.000 3.231 12 c HA 0.877 5.449 4.570 0.004 0.000 0.343 12 c C -2.702 171.345 174.090 -0.071 0.000 1.349 12 c CA -0.644 55.650 56.329 -0.057 0.000 1.209 12 c CB 1.212 43.676 42.510 -0.075 0.000 1.475 12 c HN 1.047 nan 8.230 nan 0.000 0.460 13 P HA 0.349 nan 4.420 nan 0.000 0.274 13 P C -0.858 176.464 177.300 0.037 0.000 1.231 13 P CA 0.224 63.363 63.100 0.066 0.000 0.790 13 P CB 0.351 32.092 31.700 0.068 0.000 0.951 14 F N 0.220 120.157 119.950 -0.021 0.000 2.389 14 F HA 0.206 4.735 4.527 0.003 0.000 0.337 14 F C 1.379 177.168 175.800 -0.019 0.000 1.112 14 F CA -0.701 57.287 58.000 -0.021 0.000 1.192 14 F CB 0.322 39.303 39.000 -0.031 0.000 1.185 14 F HN 0.048 nan 8.300 nan 0.000 0.552 15 L N 2.938 124.252 121.223 0.150 0.000 2.482 15 L HA 0.294 4.636 4.340 0.004 0.000 0.273 15 L C -0.002 176.927 176.870 0.098 0.000 1.228 15 L CA -0.274 54.626 54.840 0.099 0.000 0.827 15 L CB 0.365 42.467 42.059 0.072 0.000 1.099 15 L HN 0.454 nan 8.230 nan 0.000 0.494 16 V N -0.965 118.988 119.914 0.066 0.000 3.167 16 V HA 0.957 5.079 4.120 0.004 0.000 0.310 16 V C -0.405 175.745 176.094 0.092 0.000 1.207 16 V CA -0.835 61.498 62.300 0.054 0.000 1.059 16 V CB 1.595 33.421 31.823 0.005 0.000 1.079 16 V HN 0.839 nan 8.190 nan 0.000 0.446 17 A N 0.533 123.447 122.820 0.157 0.000 2.313 17 A HA 0.950 5.272 4.320 0.004 0.000 0.323 17 A C -0.423 177.300 177.584 0.232 0.000 1.133 17 A CA -0.762 51.399 52.037 0.207 0.000 0.847 17 A CB 1.278 20.448 19.000 0.283 0.000 1.308 17 A HN 0.993 nan 8.150 nan 0.000 0.475 18 E N 0.018 120.375 120.200 0.262 0.000 2.359 18 E HA 0.370 4.722 4.350 0.004 0.000 0.266 18 E C -0.905 175.922 176.600 0.377 0.000 0.920 18 E CA -1.103 55.457 56.400 0.267 0.000 0.788 18 E CB 1.189 31.003 29.700 0.190 0.000 1.279 18 E HN 0.757 nan 8.360 nan 0.000 0.438 19 N N 0.394 119.319 118.700 0.375 0.000 2.328 19 N HA -0.009 4.733 4.740 0.004 0.000 0.277 19 N C 0.569 176.313 175.510 0.389 0.000 1.286 19 N CA -0.464 52.814 53.050 0.380 0.000 0.949 19 N CB 0.461 39.130 38.487 0.303 0.000 1.136 19 N HN 0.465 nan 8.380 nan 0.000 0.550 20 K N -1.829 118.787 120.400 0.361 0.000 2.362 20 K HA -0.091 4.231 4.320 0.004 0.000 0.200 20 K C 1.010 177.622 176.600 0.019 0.000 1.046 20 K CA 1.495 57.886 56.287 0.173 0.000 0.952 20 K CB -0.303 32.316 32.500 0.199 0.000 0.753 20 K HN 0.798 nan 8.250 nan 0.000 0.466 21 T N -4.699 109.909 114.554 0.091 0.000 3.044 21 T HA 0.245 4.597 4.350 0.004 0.000 0.250 21 T C 1.179 175.928 174.700 0.083 0.000 1.081 21 T CA 0.406 62.541 62.100 0.059 0.000 1.040 21 T CB 0.798 69.699 68.868 0.054 0.000 0.962 21 T HN 0.266 nan 8.240 nan 0.000 0.506 22 G N 0.303 109.184 108.800 0.136 0.000 2.205 22 G HA2 -0.179 3.783 3.960 0.004 0.000 0.180 22 G HA3 -0.179 3.783 3.960 0.004 0.000 0.180 22 G C -0.262 174.736 174.900 0.163 0.000 1.004 22 G CA -0.285 44.885 45.100 0.116 0.000 0.670 22 G HN 0.596 nan 8.290 nan 0.000 0.496 23 Y N 3.928 124.266 120.300 0.064 0.000 2.569 23 Y HA 0.466 5.018 4.550 0.003 0.000 0.332 23 Y C -1.856 174.082 175.900 0.064 0.000 1.120 23 Y CA -1.717 56.414 58.100 0.052 0.000 1.416 23 Y CB 0.925 39.417 38.460 0.054 0.000 1.210 23 Y HN 0.140 nan 8.280 nan 0.000 0.528 24 P HA 0.263 nan 4.420 nan 0.000 0.286 24 P C -1.189 175.831 177.300 -0.467 0.000 1.261 24 P CA -0.460 62.476 63.100 -0.273 0.000 0.821 24 P CB 1.793 33.362 31.700 -0.218 0.000 1.013 25 T N 3.185 117.552 114.554 -0.311 0.000 2.971 25 T HA 0.416 4.768 4.350 0.004 0.000 0.304 25 T C 0.446 174.961 174.700 -0.307 0.000 1.038 25 T CA -0.567 61.250 62.100 -0.472 0.000 1.007 25 T CB 0.586 68.874 68.868 -0.966 0.000 1.055 25 T HN 0.329 nan 8.240 nan 0.000 0.451 26 I N 0.710 121.120 120.570 -0.267 0.000 3.378 26 I HA 0.514 4.686 4.170 0.004 0.000 0.284 26 I C 0.181 176.264 176.117 -0.058 0.000 1.157 26 I CA -0.313 60.917 61.300 -0.117 0.000 1.193 26 I CB 0.486 38.406 38.000 -0.134 0.000 1.461 26 I HN 0.409 nan 8.210 nan 0.000 0.674 27 V N 1.526 121.474 119.914 0.057 0.000 3.432 27 V HA 0.500 4.622 4.120 0.004 0.000 0.290 27 V C 0.343 176.500 176.094 0.105 0.000 1.591 27 V CA 0.670 63.039 62.300 0.115 0.000 1.069 27 V CB 0.708 32.605 31.823 0.123 0.000 0.892 27 V HN 1.036 nan 8.190 nan 0.000 0.436 28 A N -1.599 121.293 122.820 0.121 0.000 2.594 28 A HA 0.523 4.845 4.320 0.004 0.000 0.291 28 A C 0.100 177.781 177.584 0.162 0.000 1.105 28 A CA 0.210 52.323 52.037 0.126 0.000 0.694 28 A CB 1.193 20.272 19.000 0.132 0.000 1.291 28 A HN 0.050 nan 8.150 nan 0.000 0.410 29 c N 0.441 119.120 118.600 0.132 0.000 2.791 29 c HA 0.329 4.901 4.570 0.004 0.000 0.270 29 c C 0.717 174.988 174.090 0.302 0.000 1.257 29 c CA 0.037 56.455 56.329 0.149 0.000 1.699 29 c CB -1.336 41.204 42.510 0.050 0.000 1.904 29 c HN 0.552 nan 8.230 nan 0.000 0.603 30 K N 0.685 121.234 120.400 0.248 0.000 2.443 30 K HA 0.522 4.844 4.320 0.004 0.000 0.251 30 K C -0.971 175.635 176.600 0.010 0.000 0.972 30 K CA -0.346 56.031 56.287 0.151 0.000 0.833 30 K CB 1.824 34.366 32.500 0.070 0.000 1.317 30 K HN 0.089 nan 8.250 nan 0.000 0.441 31 Q N 1.168 120.871 119.800 -0.162 0.000 2.345 31 Q HA 0.236 4.578 4.340 0.004 0.000 0.275 31 Q C -1.555 174.342 176.000 -0.172 0.000 1.063 31 Q CA -0.767 54.881 55.803 -0.258 0.000 0.819 31 Q CB 2.647 31.021 28.738 -0.607 0.000 1.356 31 Q HN 0.544 nan 8.270 nan 0.000 0.418 32 D N 0.586 120.916 120.400 -0.118 0.000 2.389 32 D HA 0.170 4.812 4.640 0.004 0.000 0.247 32 D C -0.615 175.618 176.300 -0.112 0.000 1.128 32 D CA 0.389 54.332 54.000 -0.096 0.000 0.884 32 D CB 0.598 41.362 40.800 -0.060 0.000 1.194 32 D HN 0.350 nan 8.370 nan 0.000 0.441 33 c N 3.535 122.078 118.600 -0.095 0.000 3.335 33 c HA 0.386 4.958 4.570 0.004 0.000 0.217 33 c C 1.174 175.231 174.090 -0.056 0.000 1.330 33 c CA -0.760 55.519 56.329 -0.083 0.000 1.470 33 c CB -1.810 40.645 42.510 -0.092 0.000 1.806 33 c HN 0.983 nan 8.230 nan 0.000 0.468 34 N N 0.916 119.588 118.700 -0.047 0.000 1.712 34 N HA -0.195 4.547 4.740 0.004 0.000 0.212 34 N C 1.110 176.601 175.510 -0.031 0.000 0.853 34 N CA 1.736 54.765 53.050 -0.035 0.000 4.255 34 N CB -1.443 37.025 38.487 -0.031 0.000 0.684 34 N HN 0.701 nan 8.380 nan 0.000 0.241 35 G N -0.798 107.983 108.800 -0.031 0.000 4.517 35 G HA2 0.270 4.232 3.960 0.004 0.000 0.258 35 G HA3 0.270 4.232 3.960 0.004 0.000 0.258 35 G C -0.643 174.239 174.900 -0.030 0.000 1.038 35 G CA 0.416 45.499 45.100 -0.027 0.000 0.810 35 G HN 0.286 nan 8.290 nan 0.000 0.383 36 T N 1.384 115.916 114.554 -0.037 0.000 2.806 36 T HA 0.499 4.851 4.350 0.004 0.000 0.290 36 T C -0.156 174.512 174.700 -0.053 0.000 0.966 36 T CA 0.266 62.343 62.100 -0.038 0.000 1.060 36 T CB 1.913 70.758 68.868 -0.038 0.000 0.927 36 T HN -0.057 nan 8.240 nan 0.000 0.485 37 T N 4.134 118.662 114.554 -0.042 0.000 2.767 37 T HA 0.301 4.653 4.350 0.004 0.000 0.288 37 T C -0.038 174.634 174.700 -0.046 0.000 0.963 37 T CA -0.557 61.515 62.100 -0.047 0.000 1.019 37 T CB 0.579 69.431 68.868 -0.025 0.000 0.923 37 T HN 0.542 nan 8.240 nan 0.000 0.468 38 E N 1.772 121.924 120.200 -0.080 0.000 2.202 38 E HA 0.505 4.857 4.350 0.004 0.000 0.272 38 E C -0.654 175.995 176.600 0.082 0.000 0.951 38 E CA -0.750 55.634 56.400 -0.027 0.000 0.813 38 E CB 1.678 31.296 29.700 -0.136 0.000 1.151 38 E HN 0.361 nan 8.360 nan 0.000 0.398 39 T N 1.381 116.026 114.554 0.151 0.000 2.824 39 T HA 0.480 4.833 4.350 0.004 0.000 0.282 39 T C -0.454 174.372 174.700 0.209 0.000 0.993 39 T CA -0.576 61.633 62.100 0.180 0.000 0.967 39 T CB 1.372 70.295 68.868 0.092 0.000 0.960 39 T HN 0.559 nan 8.240 nan 0.000 0.441 40 A N 4.651 127.578 122.820 0.178 0.000 2.366 40 A HA 0.625 4.948 4.320 0.004 0.000 0.249 40 A C -2.328 175.231 177.584 -0.041 0.000 1.084 40 A CA -1.286 50.723 52.037 -0.046 0.000 0.794 40 A CB -0.417 18.386 19.000 -0.329 0.000 1.034 40 A HN 0.519 nan 8.150 nan 0.000 0.491 41 P HA 0.067 nan 4.420 nan 0.000 0.267 41 P C -0.548 176.723 177.300 -0.048 0.000 1.209 41 P CA -0.238 62.837 63.100 -0.043 0.000 0.763 41 P CB 0.156 31.825 31.700 -0.052 0.000 0.816 42 N N 2.639 121.322 118.700 -0.029 0.000 1.960 42 N HA -0.038 4.705 4.740 0.004 0.000 0.299 42 N C 1.708 177.196 175.510 -0.038 0.000 1.267 42 N CA 2.140 55.173 53.050 -0.028 0.000 0.802 42 N CB -0.282 38.194 38.487 -0.018 0.000 1.031 42 N HN 0.785 nan 8.380 nan 0.000 0.490 43 G N 0.848 109.623 108.800 -0.042 0.000 2.268 43 G HA2 -0.303 3.659 3.960 0.004 0.000 0.240 43 G HA3 -0.303 3.659 3.960 0.004 0.000 0.240 43 G C 0.213 175.074 174.900 -0.065 0.000 1.010 43 G CA 0.403 45.475 45.100 -0.046 0.000 0.618 43 G HN 0.697 nan 8.290 nan 0.000 0.516 44 T N 2.726 117.226 114.554 -0.090 0.000 2.908 44 T HA 0.319 4.672 4.350 0.004 0.000 0.301 44 T C 0.856 175.476 174.700 -0.133 0.000 1.019 44 T CA 0.109 62.132 62.100 -0.128 0.000 1.152 44 T CB 0.919 69.675 68.868 -0.187 0.000 0.966 44 T HN 0.506 nan 8.240 nan 0.000 0.540 45 R N 1.255 121.672 120.500 -0.138 0.000 2.638 45 R HA 0.232 4.574 4.340 0.004 0.000 0.268 45 R C 0.034 176.194 176.300 -0.232 0.000 1.006 45 R CA 0.212 56.213 56.100 -0.164 0.000 1.088 45 R CB -0.202 29.999 30.300 -0.165 0.000 0.950 45 R HN 0.961 nan 8.270 nan 0.000 0.419 46 c N 1.408 119.864 118.600 -0.241 0.000 3.306 46 c HA 0.592 5.164 4.570 0.004 0.000 0.335 46 c C -1.385 172.600 174.090 -0.174 0.000 1.382 46 c CA -1.450 54.729 56.329 -0.250 0.000 1.254 46 c CB 0.833 43.272 42.510 -0.120 0.000 1.555 46 c HN 0.558 nan 8.230 nan 0.000 0.463 47 F N 1.872 121.811 119.950 -0.019 0.000 2.450 47 F HA 0.613 5.144 4.527 0.006 0.000 0.332 47 F C 1.120 176.916 175.800 -0.007 0.000 1.093 47 F CA -0.912 57.082 58.000 -0.011 0.000 1.003 47 F CB 1.971 40.971 39.000 -0.000 0.000 1.151 47 F HN 0.773 nan 8.300 nan 0.000 0.474 48 S N 3.551 119.367 115.700 0.193 0.000 3.965 48 S HA 0.254 4.726 4.470 0.004 0.000 0.195 48 S C 0.741 175.397 174.600 0.093 0.000 1.449 48 S CA -0.440 57.825 58.200 0.108 0.000 0.965 48 S CB -0.747 62.493 63.200 0.067 0.000 1.459 48 S HN 0.669 nan 8.310 nan 0.000 0.476 49 I N -1.175 119.456 120.570 0.102 0.000 4.227 49 I HA 0.480 4.652 4.170 0.004 0.000 0.334 49 I C 0.557 176.699 176.117 0.042 0.000 1.341 49 I CA 0.118 61.451 61.300 0.054 0.000 1.123 49 I CB -0.184 37.825 38.000 0.015 0.000 1.097 49 I HN 0.636 nan 8.210 nan 0.000 0.399 50 G N 2.410 111.244 108.800 0.057 0.000 2.716 50 G HA2 -0.224 3.738 3.960 0.004 0.000 0.686 50 G HA3 -0.224 3.738 3.960 0.004 0.000 0.686 50 G C -0.212 174.714 174.900 0.043 0.000 1.337 50 G CA -0.023 45.105 45.100 0.047 0.000 0.829 50 G HN 0.317 nan 8.290 nan 0.000 0.599 51 D N 0.539 120.964 120.400 0.042 0.000 2.106 51 D HA -0.114 4.529 4.640 0.004 0.000 0.191 51 D C 2.154 178.472 176.300 0.030 0.000 0.997 51 D CA 1.708 55.728 54.000 0.035 0.000 0.834 51 D CB 0.042 40.857 40.800 0.026 0.000 0.956 51 D HN 0.579 nan 8.370 nan 0.000 0.448 52 E N 0.375 120.590 120.200 0.026 0.000 2.106 52 E HA -0.069 4.283 4.350 0.004 0.000 0.192 52 E C 2.256 178.862 176.600 0.011 0.000 0.984 52 E CA 0.781 57.197 56.400 0.026 0.000 0.806 52 E CB -0.478 29.234 29.700 0.021 0.000 0.750 52 E HN 0.331 nan 8.360 nan 0.000 0.458 53 G N 2.076 110.876 108.800 0.000 0.000 2.574 53 G HA2 -0.306 3.656 3.960 0.004 0.000 0.220 53 G HA3 -0.306 3.656 3.960 0.004 0.000 0.220 53 G C 1.618 176.482 174.900 -0.059 0.000 1.173 53 G CA 1.247 46.329 45.100 -0.029 0.000 0.772 53 G HN 0.280 nan 8.290 nan 0.000 0.585 54 L N 0.541 121.748 121.223 -0.027 0.000 1.990 54 L HA -0.040 4.302 4.340 0.004 0.000 0.213 54 L C 2.877 179.725 176.870 -0.038 0.000 1.072 54 L CA 2.206 57.023 54.840 -0.038 0.000 0.755 54 L CB -0.704 41.358 42.059 0.005 0.000 0.889 54 L HN 0.189 nan 8.230 nan 0.000 0.432 55 R N -0.744 119.764 120.500 0.013 0.000 2.081 55 R HA -0.093 4.249 4.340 0.004 0.000 0.235 55 R C 2.220 178.578 176.300 0.097 0.000 1.131 55 R CA 1.652 57.797 56.100 0.075 0.000 0.960 55 R CB -0.480 29.937 30.300 0.195 0.000 0.856 55 R HN 0.456 nan 8.270 nan 0.000 0.436 56 R N 0.634 121.164 120.500 0.050 0.000 2.343 56 R HA 0.126 4.468 4.340 0.004 0.000 0.202 56 R C 0.531 176.821 176.300 -0.016 0.000 1.023 56 R CA 0.708 56.831 56.100 0.038 0.000 1.084 56 R CB -0.888 29.423 30.300 0.018 0.000 0.956 56 R HN 0.160 nan 8.270 nan 0.000 0.478 57 M N 0.615 120.166 119.600 -0.081 0.000 2.300 57 M HA 0.253 4.735 4.480 0.004 0.000 0.348 57 M C -0.388 175.931 176.300 0.032 0.000 1.151 57 M CA -0.470 54.704 55.300 -0.209 0.000 1.046 57 M CB 2.316 34.631 32.600 -0.475 0.000 1.647 57 M HN 0.072 nan 8.290 nan 0.000 0.451 58 T N 2.828 117.524 114.554 0.237 0.000 2.834 58 T HA 0.317 4.670 4.350 0.004 0.000 0.298 58 T C 0.312 175.126 174.700 0.191 0.000 0.966 58 T CA -0.480 61.744 62.100 0.206 0.000 1.141 58 T CB 0.530 69.525 68.868 0.211 0.000 0.905 58 T HN 0.749 nan 8.240 nan 0.000 0.535 59 A N 4.007 126.901 122.820 0.123 0.000 2.555 59 A HA 0.179 4.501 4.320 0.004 0.000 0.233 59 A C 1.192 178.870 177.584 0.157 0.000 1.060 59 A CA -0.372 51.736 52.037 0.118 0.000 0.759 59 A CB -0.241 18.803 19.000 0.074 0.000 0.995 59 A HN 0.970 nan 8.150 nan 0.000 0.506 60 N N -2.072 116.739 118.700 0.186 0.000 2.732 60 N HA -0.183 4.560 4.740 0.004 0.000 0.250 60 N C -0.573 175.134 175.510 0.329 0.000 1.097 60 N CA 1.538 54.707 53.050 0.199 0.000 0.812 60 N CB -1.484 37.045 38.487 0.070 0.000 1.148 60 N HN 0.587 nan 8.380 nan 0.000 0.572 61 L N 0.883 122.320 121.223 0.357 0.000 2.334 61 L HA 0.604 4.946 4.340 0.004 0.000 0.273 61 L C -2.034 174.860 176.870 0.039 0.000 1.013 61 L CA -1.681 53.286 54.840 0.212 0.000 0.816 61 L CB 1.626 43.723 42.059 0.063 0.000 1.278 61 L HN -0.176 nan 8.230 nan 0.000 0.431 62 P HA 0.238 nan 4.420 nan 0.000 0.284 62 P C -1.803 175.181 177.300 -0.527 0.000 1.253 62 P CA -0.097 62.672 63.100 -0.551 0.000 0.800 62 P CB 0.706 32.180 31.700 -0.377 0.000 0.961 63 Y N -0.213 119.878 120.300 -0.348 0.000 2.524 63 Y HA 0.309 4.860 4.550 0.002 0.000 0.344 63 Y C 0.454 176.218 175.900 -0.227 0.000 1.012 63 Y CA -0.785 57.184 58.100 -0.218 0.000 1.068 63 Y CB 1.446 39.799 38.460 -0.179 0.000 1.249 63 Y HN 0.222 nan 8.280 nan 0.000 0.468 64 D N 1.551 121.939 120.400 -0.020 0.000 2.316 64 D HA 0.271 4.913 4.640 0.004 0.000 0.245 64 D C -0.971 175.325 176.300 -0.007 0.000 1.171 64 D CA 0.046 54.022 54.000 -0.040 0.000 0.856 64 D CB 0.541 41.298 40.800 -0.070 0.000 1.090 64 D HN 0.380 nan 8.370 nan 0.000 0.476 65 c N 4.542 123.056 118.600 -0.144 0.000 2.341 65 c HA 0.466 5.038 4.570 0.004 0.000 0.338 65 c C -2.221 171.811 174.090 -0.097 0.000 1.257 65 c CA -1.600 54.579 56.329 -0.251 0.000 1.883 65 c CB 1.203 43.225 42.510 -0.814 0.000 2.334 65 c HN 0.457 nan 8.230 nan 0.000 0.524 66 P HA 0.335 nan 4.420 nan 0.000 0.287 66 P C -0.526 176.795 177.300 0.035 0.000 1.294 66 P CA -0.113 62.981 63.100 -0.009 0.000 0.776 66 P CB 0.355 32.076 31.700 0.035 0.000 0.889 67 L N 2.671 123.908 121.223 0.023 0.000 2.473 67 L HA 0.587 4.929 4.340 0.004 0.000 0.268 67 L C 1.345 178.240 176.870 0.041 0.000 1.215 67 L CA 0.990 55.945 54.840 0.191 0.000 0.823 67 L CB 0.102 42.229 42.059 0.112 0.000 1.099 67 L HN 0.540 nan 8.230 nan 0.000 0.483 68 G N 0.777 109.604 108.800 0.044 0.000 2.600 68 G HA2 0.517 4.479 3.960 0.004 0.000 0.293 68 G HA3 0.517 4.479 3.960 0.004 0.000 0.293 68 G C -1.936 172.947 174.900 -0.029 0.000 1.408 68 G CA -0.531 44.565 45.100 -0.007 0.000 0.782 68 G HN 0.414 nan 8.290 nan 0.000 0.482 69 Q N -0.943 118.837 119.800 -0.033 0.000 2.365 69 Q HA 0.482 4.824 4.340 0.004 0.000 0.269 69 Q C -0.721 175.254 176.000 -0.041 0.000 1.061 69 Q CA -0.642 55.134 55.803 -0.045 0.000 0.816 69 Q CB 2.485 31.199 28.738 -0.039 0.000 1.325 69 Q HN 0.643 nan 8.270 nan 0.000 0.446 70 c N 1.644 120.210 118.600 -0.056 0.000 2.644 70 c HA 0.518 5.090 4.570 0.004 0.000 0.417 70 c C 0.523 174.596 174.090 -0.029 0.000 1.304 70 c CA -0.284 56.019 56.329 -0.043 0.000 2.035 70 c CB -0.016 42.461 42.510 -0.055 0.000 2.673 70 c HN 0.685 nan 8.230 nan 0.000 0.602 71 S N 2.400 118.092 115.700 -0.015 0.000 2.677 71 S HA 0.429 4.901 4.470 0.004 0.000 0.283 71 S C -0.225 174.374 174.600 -0.001 0.000 1.159 71 S CA -0.369 57.826 58.200 -0.010 0.000 1.001 71 S CB 0.352 63.546 63.200 -0.009 0.000 1.032 71 S HN 1.124 nan 8.310 nan 0.000 0.487 72 N N 3.523 122.224 118.700 0.001 0.000 2.727 72 N HA -0.181 4.561 4.740 0.004 0.000 0.249 72 N C 0.898 176.417 175.510 0.015 0.000 1.048 72 N CA 2.323 55.377 53.050 0.008 0.000 0.714 72 N CB -1.486 37.004 38.487 0.006 0.000 0.959 72 N HN 2.054 nan 8.380 nan 0.000 0.544 73 G N -1.328 107.484 108.800 0.021 0.000 2.184 73 G HA2 -0.284 3.678 3.960 0.004 0.000 0.264 73 G HA3 -0.284 3.678 3.960 0.004 0.000 0.264 73 G C -0.454 174.466 174.900 0.035 0.000 0.975 73 G CA 0.534 45.656 45.100 0.036 0.000 0.642 73 G HN 0.665 nan 8.290 nan 0.000 0.536 74 D N -0.287 120.126 120.400 0.022 0.000 2.362 74 D HA 0.377 5.019 4.640 0.004 0.000 0.247 74 D C 0.186 176.494 176.300 0.013 0.000 1.050 74 D CA -0.334 53.678 54.000 0.022 0.000 0.839 74 D CB 1.720 42.531 40.800 0.017 0.000 1.283 74 D HN 0.120 nan 8.370 nan 0.000 0.477 75 c N 4.442 123.053 118.600 0.018 0.000 2.667 75 c HA 0.095 4.667 4.570 0.004 0.000 0.392 75 c C 0.203 174.298 174.090 0.009 0.000 1.332 75 c CA -0.558 55.777 56.329 0.010 0.000 1.594 75 c CB -1.732 40.793 42.510 0.024 0.000 2.345 75 c HN 0.274 nan 8.230 nan 0.000 0.594 76 I N 9.496 130.065 120.570 -0.002 0.000 2.322 76 I HA 0.275 4.447 4.170 0.004 0.000 0.292 76 I C -1.666 174.445 176.117 -0.010 0.000 1.060 76 I CA -2.968 58.330 61.300 -0.003 0.000 1.309 76 I CB 0.357 38.353 38.000 -0.007 0.000 1.415 76 I HN 0.404 nan 8.210 nan 0.000 0.492 77 P HA 0.160 nan 4.420 nan 0.000 0.272 77 P C 0.091 177.361 177.300 -0.050 0.000 1.223 77 P CA -0.294 62.785 63.100 -0.035 0.000 0.784 77 P CB 0.552 32.231 31.700 -0.035 0.000 0.923 78 K N 1.016 121.368 120.400 -0.081 0.000 2.564 78 K HA 0.200 4.522 4.320 0.004 0.000 0.205 78 K C -0.013 176.517 176.600 -0.117 0.000 1.053 78 K CA -0.238 56.004 56.287 -0.075 0.000 1.072 78 K CB 0.160 32.627 32.500 -0.054 0.000 0.822 78 K HN 0.050 nan 8.250 nan 0.000 0.497 79 E N -0.091 119.989 120.200 -0.200 0.000 4.086 79 E HA -0.174 4.178 4.350 0.004 0.000 0.363 79 E C -0.048 176.390 176.600 -0.270 0.000 0.616 79 E CA 1.979 58.263 56.400 -0.194 0.000 1.293 79 E CB -2.075 27.597 29.700 -0.047 0.000 1.747 79 E HN 0.798 nan 8.360 nan 0.000 0.405 80 T N -1.690 112.700 114.554 -0.273 0.000 2.849 80 T HA 0.578 4.930 4.350 0.004 0.000 0.284 80 T C 0.193 174.508 174.700 -0.642 0.000 1.004 80 T CA -0.374 61.563 62.100 -0.271 0.000 1.021 80 T CB 1.156 69.975 68.868 -0.082 0.000 1.013 80 T HN 0.070 nan 8.240 nan 0.000 0.527 81 Y N -0.710 119.607 120.300 0.029 0.000 2.576 81 Y HA 0.700 5.254 4.550 0.006 0.000 0.346 81 Y C 0.222 176.131 175.900 0.016 0.000 1.018 81 Y CA -1.118 56.988 58.100 0.010 0.000 1.050 81 Y CB 2.255 40.704 38.460 -0.019 0.000 1.280 81 Y HN 0.960 nan 8.280 nan 0.000 0.474 82 E N 0.220 120.486 120.200 0.110 0.000 2.390 82 E HA 0.582 4.934 4.350 0.004 0.000 0.277 82 E C -2.121 174.453 176.600 -0.043 0.000 0.939 82 E CA -0.756 55.687 56.400 0.073 0.000 0.769 82 E CB 2.278 32.065 29.700 0.145 0.000 1.251 82 E HN 0.429 nan 8.360 nan 0.000 0.450 83 V N 3.098 122.998 119.914 -0.024 0.000 2.461 83 V HA 0.339 4.461 4.120 0.004 0.000 0.275 83 V C 0.240 176.255 176.094 -0.131 0.000 1.047 83 V CA -0.106 62.142 62.300 -0.087 0.000 0.955 83 V CB 0.203 31.990 31.823 -0.059 0.000 0.988 83 V HN 0.794 nan 8.190 nan 0.000 0.471 84 c N 4.997 123.423 118.600 -0.290 0.000 3.291 84 c HA 0.836 5.408 4.570 0.004 0.000 0.316 84 c C -1.545 172.341 174.090 -0.339 0.000 1.391 84 c CA -1.000 55.173 56.329 -0.261 0.000 1.394 84 c CB 1.510 43.893 42.510 -0.211 0.000 1.744 84 c HN 0.696 nan 8.230 nan 0.000 0.461 85 Y N 0.273 120.634 120.300 0.102 0.000 2.457 85 Y HA 0.669 5.220 4.550 0.002 0.000 0.343 85 Y C 0.083 176.035 175.900 0.087 0.000 0.994 85 Y CA -0.479 57.691 58.100 0.118 0.000 1.031 85 Y CB 1.415 39.935 38.460 0.100 0.000 1.246 85 Y HN 0.905 nan 8.280 nan 0.000 0.449 86 R N 3.553 124.198 120.500 0.242 0.000 2.207 86 R HA 0.507 4.849 4.340 0.004 0.000 0.334 86 R C -1.074 175.312 176.300 0.142 0.000 1.013 86 R CA -0.577 55.605 56.100 0.137 0.000 0.858 86 R CB 0.519 30.850 30.300 0.052 0.000 1.094 86 R HN 0.543 nan 8.270 nan 0.000 0.457 87 R N 4.225 124.790 120.500 0.108 0.000 2.288 87 R HA 0.255 4.598 4.340 0.004 0.000 0.326 87 R C -0.528 175.807 176.300 0.058 0.000 0.959 87 R CA -0.686 55.456 56.100 0.070 0.000 0.834 87 R CB 0.994 31.320 30.300 0.044 0.000 1.157 87 R HN 0.795 nan 8.270 nan 0.000 0.470 88 N N 1.205 119.938 118.700 0.056 0.000 2.379 88 N HA 0.074 4.816 4.740 0.004 0.000 0.260 88 N C -0.016 175.573 175.510 0.132 0.000 1.254 88 N CA -0.545 52.559 53.050 0.090 0.000 0.958 88 N CB 0.735 39.272 38.487 0.082 0.000 1.208 88 N HN 0.391 nan 8.380 nan 0.000 0.532 89 W N 0.748 122.043 121.300 -0.008 0.000 2.343 89 W HA -0.057 4.604 4.660 0.002 0.000 0.337 89 W C 0.905 177.422 176.519 -0.003 0.000 1.320 89 W CA 0.763 58.106 57.345 -0.004 0.000 1.290 89 W CB 0.054 29.513 29.460 -0.003 0.000 1.206 89 W HN 0.739 nan 8.180 nan 0.000 0.565 90 R N 3.553 123.717 120.500 -0.560 0.000 3.875 90 R HA -0.281 4.061 4.340 0.004 0.000 0.321 90 R C 0.510 176.685 176.300 -0.209 0.000 1.196 90 R CA 1.423 57.195 56.100 -0.547 0.000 0.868 90 R CB -1.903 27.977 30.300 -0.701 0.000 1.333 90 R HN 0.748 nan 8.270 nan 0.000 0.522 91 D N -1.911 118.419 120.400 -0.118 0.000 3.028 91 D HA -0.258 4.384 4.640 0.004 0.000 0.211 91 D C 0.151 176.445 176.300 -0.010 0.000 1.136 91 D CA 2.257 56.224 54.000 -0.054 0.000 0.987 91 D CB -0.475 40.280 40.800 -0.076 0.000 1.128 91 D HN 0.821 nan 8.370 nan 0.000 0.406 92 K N 0.253 120.663 120.400 0.016 0.000 2.136 92 K HA 0.356 4.678 4.320 0.004 0.000 0.237 92 K C 0.551 177.184 176.600 0.056 0.000 1.048 92 K CA -0.473 55.839 56.287 0.042 0.000 0.880 92 K CB 0.910 33.451 32.500 0.069 0.000 1.105 92 K HN -0.141 nan 8.250 nan 0.000 0.507 93 K N -0.041 120.394 120.400 0.058 0.000 2.258 93 K HA 0.072 4.394 4.320 0.004 0.000 0.264 93 K C 0.487 177.124 176.600 0.061 0.000 1.007 93 K CA 0.115 56.438 56.287 0.059 0.000 0.941 93 K CB 0.184 32.718 32.500 0.057 0.000 0.966 93 K HN 0.764 nan 8.250 nan 0.000 0.480 94 N N 1.940 120.676 118.700 0.060 0.000 2.453 94 N HA 0.004 4.746 4.740 0.004 0.000 0.253 94 N C 0.226 175.799 175.510 0.104 0.000 1.252 94 N CA 0.001 53.072 53.050 0.035 0.000 0.917 94 N CB -0.270 38.244 38.487 0.044 0.000 1.117 94 N HN 0.627 nan 8.380 nan 0.000 0.442 95 H N 0.000 119.098 119.070 0.047 0.000 2.539 95 H HA 0.000 4.557 4.556 0.001 0.000 0.296 95 H CA 0.000 56.068 56.048 0.034 0.000 1.023 95 H CB 0.000 29.779 29.762 0.029 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496